(1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione

C40H60N4O12 — CID 91520424

About (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione

(1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione (PubChem CID 91520424) has the molecular formula C40H60N4O12 and a molecular weight of 788.94 g/mol. Its IUPAC name is (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione.

Molecular Properties

• Compound Name: (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
• PubChem CID: 91520424
• Molecular Formula: C40H60N4O12
• Molecular Weight: 788.94 g/mol
• Exact Mass: 788.42
• IUPAC Name: (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OCC(=NOCc3ccc4oc(N)nc4c3)CO2)[C@]1(C)O
• InChI: InChI=1S/C40H60N4O12/c1-11-30-40(8,49)35-22(4)31(45)20(2)16-39(7,51-19-26(18-50-35)43-52-17-25-12-13-29-27(15-25)42-38(41)54-29)34(23(5)32(46)24(6)36(48)55-30)56-37-33(47)28(44(9)10)14-21(3)53-37/h12-13,15,20-24,28,30,33-35,37,47,49H,11,14,16-19H2,1-10H3,(H2,41,42)/t20-,21-,22+,23+,24-,28+,30-,33-,34-,35-,37+,39-,40-/m1/s1
• InChIKey: XLWJLBDRQCNVDD-ZHHZQNOTSA-N
• XLogP: 3.43
• TPSA: 214.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.94
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

The IUPAC name of (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione (CID 91520424) is (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione.

What is the SMILES notation for (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

The canonical SMILES for (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OCC(=NOCc3ccc4oc(N)nc4c3)CO2)[C@]1(C)O.

What is the InChIKey of (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

The InChIKey is XLWJLBDRQCNVDD-ZHHZQNOTSA-N. The full InChI is InChI=1S/C40H60N4O12/c1-11-30-40(8,49)35-22(4)31(45)20(2)16-39(7,51-19-26(18-50-35)43-52-17-25-12-13-29-27(15-25)42-38(41)54-29)34(23(5)32(46)24(6)36(48)55-30)56-37-33(47)28(44(9)10)14-21(3)53-37/h12-13,15,20-24,28,30,33-35,37,47,49H,11,14,16-19H2,1-10H3,(H2,41,42)/t20-,21-,22+,23+,24-,28+,30-,33-,34-,35-,37+,39-,40-/m1/s1.

What are the key properties of (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

(1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione has a molecular weight of 788.94 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione is sourced from PubChem (CID 91520424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).